Metabolomics Structure Database

 
MW REGNO: 42043
Common Name:11'-Carboxy-alpha-tocotrienol
Systematic Name:(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
414.2770 (neutral)    Calculate m/z:
Formula:C26H38O4
InChIKey:LAVCYAUSHCEKED-KYVGBUAPSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
SMILES:Cc1c(O)c(C)c2CC[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CCC(O)=O)Oc2c1C
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:53481452
HMDB ID:HMDB0012516

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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